#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:27:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179791 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/87/7008769.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008769
loop_
_publ_author_name
'Jones, Cameron'
'Junk, Peter C.'
'Platts, Jamie A.'
'Rathmann, Daniel'
'Stasch, Andreas'
_publ_section_title
;
 Synthesis, characterisation and theoretical studies of
 amidinato-indium(I) and thallium(I) complexes: isomers of neutral
 group 13 metal(I) carbene analogues.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2497
_journal_page_last               2499
_journal_paper_doi               10.1039/b507242e
_journal_year                    2005
_chemical_formula_sum            'C58 H87 In N4'
_chemical_formula_weight         955.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.258(10)
_cell_angle_beta                 109.421(10)
_cell_angle_gamma                105.790(10)
_cell_formula_units_Z            1
_cell_length_a                   10.436(2)
_cell_length_b                   10.670(2)
_cell_length_c                   14.277(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1360.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21996
_diffrn_reflns_theta_full        26.60
_diffrn_reflns_theta_max         26.60
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         10385
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0442P)²+1.0293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                8720
_reflns_number_total             10385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507242e.txt
_cod_data_source_block           compound4
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7008769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.10737(5) 0.39540(5) 0.39559(4) 0.0311(2) Uani 0.6193(15) 1 d P A 1
In1A In 0.10669(8) 0.48661(8) 0.55055(6) 0.0275(4) Uani 0.3807(15) 1 d P A 2
N1 N 0.0105(5) 0.2838(5) 0.2145(4) 0.0254(12) Uani 1 1 d U . .
N2 N 0.2259(5) 0.2794(4) 0.2006(3) 0.0243(10) Uani 1 1 d . . .
N3 N 0.2012(6) 0.6012(6) 0.7319(5) 0.0284(14) Uani 1 1 d . B 1
H3 H 0.1478 0.5571 0.6641 0.034 Uiso 1 1 calc R B 1
N4 N -0.0135(5) 0.6023(4) 0.7466(3) 0.0238(10) Uani 1 1 d . B .
C1 C 0.0875(6) 0.2518(6) 0.1571(4) 0.0269(13) Uani 1 1 d . A .
C2 C 0.0180(8) 0.1789(7) 0.0355(5) 0.038(2) Uani 1 1 d D . .
C3 C -0.0789(11) 0.0207(10) 0.0144(8) 0.034(3) Uani 0.489(7) 1 d PDU A 1
H3A H -0.1572 0.0190 0.0381 0.051 Uiso 0.489(7) 1 calc PR A 1
H3B H -0.0163 -0.0212 0.0534 0.051 Uiso 0.489(7) 1 calc PR A 1
H3C H -0.1219 -0.0314 -0.0611 0.051 Uiso 0.489(7) 1 calc PR A 1
C3A C -0.1462(8) 0.1465(8) -0.0233(6) 0.0216(18) Uiso 0.511(7) 1 d PD A 2
H3A1 H -0.1661 0.2312 -0.0068 0.032 Uiso 0.511(7) 1 calc PR A 2
H3A2 H -0.2020 0.0779 -0.0014 0.032 Uiso 0.511(7) 1 calc PR A 2
H3A3 H -0.1752 0.1096 -0.0994 0.032 Uiso 0.511(7) 1 calc PR A 2
C4 C -0.0651(14) 0.2426(13) -0.0256(8) 0.043(3) Uani 0.489(7) 1 d PDU A 1
H4A H -0.0993 0.1927 -0.1007 0.065 Uiso 0.489(7) 1 calc PR A 1
H4B H -0.0034 0.3389 -0.0089 0.065 Uiso 0.489(7) 1 calc PR A 1
H4C H -0.1495 0.2398 -0.0090 0.065 Uiso 0.489(7) 1 calc PR A 1
C4A C 0.0868(11) 0.3050(10) -0.0050(8) 0.049(3) Uiso 0.511(7) 1 d PD A 2
H4A1 H 0.0544 0.2696 -0.0815 0.073 Uiso 0.511(7) 1 calc PR A 2
H4A2 H 0.1940 0.3399 0.0295 0.073 Uiso 0.511(7) 1 calc PR A 2
H4A3 H 0.0529 0.3800 0.0131 0.073 Uiso 0.511(7) 1 calc PR A 2
C5 C 0.1359(14) 0.1648(15) -0.0033(10) 0.046(4) Uani 0.489(7) 1 d PDU A 1
H5A H 0.0888 0.1046 -0.0771 0.069 Uiso 0.489(7) 1 calc PR A 1
H5B H 0.1963 0.1246 0.0398 0.069 Uiso 0.489(7) 1 calc PR A 1
H5C H 0.1978 0.2562 0.0026 0.069 Uiso 0.489(7) 1 calc PR A 1
C5A C 0.0631(13) 0.0694(11) 0.0100(8) 0.055(3) Uiso 0.511(7) 1 d PD A 2
H5A1 H 0.0251 0.0296 -0.0668 0.083 Uiso 0.511(7) 1 calc PR A 2
H5A2 H 0.0254 -0.0016 0.0381 0.083 Uiso 0.511(7) 1 calc PR A 2
H5A3 H 0.1702 0.1033 0.0407 0.083 Uiso 0.511(7) 1 calc PR A 2
C6 C -0.1399(6) 0.2571(5) 0.1803(4) 0.0221(11) Uani 1 1 d . A .
C7 C -0.2337(6) 0.1368(6) 0.1837(4) 0.0285(13) Uani 1 1 d . . .
C8 C -0.3801(6) 0.1185(6) 0.1565(4) 0.0349(14) Uani 1 1 d . A .
H8 H -0.4449 0.0368 0.1570 0.042 Uiso 1 1 calc R . .
C9 C -0.4330(6) 0.2163(7) 0.1288(5) 0.0393(15) Uani 1 1 d . . .
H9 H -0.5333 0.2020 0.1108 0.047 Uiso 1 1 calc R A .
C10 C -0.3405(6) 0.3344(6) 0.1274(4) 0.0331(14) Uani 1 1 d . A .
H10 H -0.3783 0.4006 0.1071 0.040 Uiso 1 1 calc R . .
C11 C -0.1939(6) 0.3591(6) 0.1549(4) 0.0262(12) Uani 1 1 d . . .
C12 C -0.1818(7) 0.0280(6) 0.2169(5) 0.0395(15) Uani 1 1 d . A .
H12 H -0.0825 0.0460 0.2172 0.047 Uiso 1 1 calc R . .
C13 C -0.1665(11) 0.0395(9) 0.3276(7) 0.077(3) Uani 1 1 d . . .
H13A H -0.2618 0.0257 0.3304 0.116 Uiso 1 1 calc R A .
H13B H -0.0962 0.1313 0.3760 0.116 Uiso 1 1 calc R . .
H13C H -0.1317 -0.0312 0.3484 0.116 Uiso 1 1 calc R . .
C14 C -0.2805(10) -0.1190(7) 0.1421(7) 0.078(3) Uani 1 1 d . . .
H14A H -0.2396 -0.1845 0.1666 0.117 Uiso 1 1 calc R A .
H14B H -0.2865 -0.1266 0.0711 0.117 Uiso 1 1 calc R . .
H14C H -0.3787 -0.1400 0.1409 0.117 Uiso 1 1 calc R . .
C15 C -0.0938(7) 0.4945(6) 0.1546(5) 0.0347(14) Uani 1 1 d . A .
H15 H -0.0041 0.4811 0.1513 0.042 Uiso 1 1 calc R . .
C16 C -0.0473(10) 0.6090(7) 0.2565(6) 0.064(2) Uani 1 1 d . . .
H16A H 0.0208 0.6941 0.2580 0.096 Uiso 1 1 calc R A .
H16B H 0.0010 0.5824 0.3164 0.096 Uiso 1 1 calc R . .
H16C H -0.1337 0.6247 0.2610 0.096 Uiso 1 1 calc R . .
C17 C -0.1646(8) 0.5381(7) 0.0610(5) 0.0498(18) Uani 1 1 d . . .
H17A H -0.2472 0.5610 0.0666 0.075 Uiso 1 1 calc R A .
H17B H -0.1998 0.4620 -0.0048 0.075 Uiso 1 1 calc R . .
H17C H -0.0923 0.6192 0.0612 0.075 Uiso 1 1 calc R . .
C18 C 0.3043(6) 0.3474(5) 0.3098(4) 0.0221(11) Uani 1 1 d . A .
C19 C 0.3216(6) 0.2679(5) 0.3774(4) 0.0253(12) Uani 1 1 d . . .
C20 C 0.4081(6) 0.3372(6) 0.4843(4) 0.0317(13) Uani 1 1 d . A .
H20 H 0.4197 0.2855 0.5309 0.038 Uiso 1 1 calc R . .
C21 C 0.4774(6) 0.4788(6) 0.5245(4) 0.0363(14) Uani 1 1 d . . .
H21 H 0.5373 0.5234 0.5977 0.044 Uiso 1 1 calc R A .
C22 C 0.4596(6) 0.5562(6) 0.4576(4) 0.0352(14) Uani 1 1 d . A .
H22 H 0.5062 0.6540 0.4860 0.042 Uiso 1 1 calc R . .
C23 C 0.3749(5) 0.4931(5) 0.3499(4) 0.0234(11) Uani 1 1 d . . .
C24 C 0.2528(7) 0.1122(6) 0.3318(4) 0.0321(13) Uani 1 1 d . A .
H24 H 0.1529 0.0880 0.2761 0.038 Uiso 1 1 calc R . .
C25 C 0.2329(9) 0.0445(7) 0.4124(6) 0.056(2) Uani 1 1 d . . .
H25A H 0.3291 0.0625 0.4668 0.084 Uiso 1 1 calc R A .
H25B H 0.1803 -0.0554 0.3773 0.084 Uiso 1 1 calc R . .
H25C H 0.1767 0.0829 0.4450 0.084 Uiso 1 1 calc R . .
C26 C 0.3388(7) 0.0568(6) 0.2774(5) 0.0422(16) Uani 1 1 d . . .
H26A H 0.4328 0.0673 0.3306 0.063 Uiso 1 1 calc R A .
H26B H 0.3561 0.1086 0.2309 0.063 Uiso 1 1 calc R . .
H26C H 0.2829 -0.0412 0.2358 0.063 Uiso 1 1 calc R . .
C27 C 0.3651(6) 0.5746(6) 0.2737(4) 0.0311(13) Uani 1 1 d . A .
H27 H 0.2639 0.5294 0.2162 0.037 Uiso 1 1 calc R . .
C28 C 0.3880(10) 0.7239(7) 0.3222(6) 0.068(2) Uani 1 1 d . . .
H28A H 0.3150 0.7280 0.3505 0.101 Uiso 1 1 calc R A .
H28B H 0.3775 0.7687 0.2683 0.101 Uiso 1 1 calc R . .
H28C H 0.4864 0.7719 0.3792 0.101 Uiso 1 1 calc R . .
C29 C 0.4716(8) 0.5631(8) 0.2221(5) 0.0494(18) Uani 1 1 d . . .
H29A H 0.4564 0.6059 0.1671 0.074 Uiso 1 1 calc R A .
H29B H 0.4537 0.4654 0.1908 0.074 Uiso 1 1 calc R . .
H29C H 0.5726 0.6105 0.2756 0.074 Uiso 1 1 calc R . .
C30 C 0.1240(7) 0.6343(6) 0.7896(4) 0.0227(13) Uani 1 1 d . . .
C31 C 0.1948(6) 0.7120(7) 0.9089(5) 0.0331(15) Uani 1 1 d D B .
C32 C 0.0787(9) 0.7253(10) 0.9488(6) 0.081(3) Uani 1 1 d DU . .
H32A H 0.0142 0.6333 0.9395 0.122 Uiso 1 1 calc R B .
H32B H 0.0208 0.7700 0.9087 0.122 Uiso 1 1 calc R . .
H32C H 0.1264 0.7813 1.0236 0.122 Uiso 1 1 calc R . .
C33 C 0.2979(11) 0.6628(10) 0.9729(5) 0.093(3) Uani 1 1 d DU . .
H33A H 0.3293 0.7124 1.0476 0.139 Uiso 1 1 calc R B .
H33B H 0.3832 0.6792 0.9558 0.139 Uiso 1 1 calc R . .
H33C H 0.2504 0.5636 0.9581 0.139 Uiso 1 1 calc R . .
C34 C 0.2810(12) 0.8664(7) 0.9297(6) 0.108(4) Uani 1 1 d D . .
H34A H 0.2948 0.9227 0.9987 0.163 Uiso 1 1 calc R B .
H34B H 0.2258 0.8969 0.8748 0.163 Uiso 1 1 calc R . .
H34C H 0.3767 0.8769 0.9286 0.163 Uiso 1 1 calc R . .
C35 C 0.3559(6) 0.6279(6) 0.7659(4) 0.0279(13) Uani 1 1 d . . .
C36 C 0.4070(6) 0.5261(6) 0.7949(4) 0.0303(13) Uani 1 1 d . B .
C37 C 0.5545(7) 0.5502(7) 0.8201(4) 0.0373(15) Uani 1 1 d . . .
H37 H 0.5922 0.4831 0.8387 0.045 Uiso 1 1 calc R B .
C38 C 0.6478(6) 0.6703(6) 0.8187(4) 0.0363(15) Uani 1 1 d . B .
H38 H 0.7484 0.6855 0.8379 0.044 Uiso 1 1 calc R . .
C39 C 0.5941(6) 0.7675(6) 0.7894(5) 0.0373(15) Uani 1 1 d . . .
H39 H 0.6582 0.8487 0.7877 0.045 Uiso 1 1 calc R B .
C40 C 0.4489(6) 0.7483(6) 0.7627(4) 0.0295(13) Uani 1 1 d . B .
C41 C 0.3091(7) 0.3932(6) 0.7924(5) 0.0340(14) Uani 1 1 d . . .
H41 H 0.2199 0.4068 0.7967 0.041 Uiso 1 1 calc R B .
C42 C 0.3777(8) 0.3450(7) 0.8835(5) 0.0504(19) Uani 1 1 d . B .
H42A H 0.4609 0.3235 0.8779 0.076 Uiso 1 1 calc R . .
H42B H 0.3046 0.2621 0.8806 0.076 Uiso 1 1 calc R . .
H42C H 0.4115 0.4184 0.9505 0.076 Uiso 1 1 calc R . .
C43 C 0.2595(9) 0.2780(7) 0.6882(5) 0.060(2) Uani 1 1 d . B .
H43A H 0.1981 0.2993 0.6300 0.090 Uiso 1 1 calc R . .
H43B H 0.2032 0.1899 0.6910 0.090 Uiso 1 1 calc R . .
H43C H 0.3455 0.2711 0.6772 0.090 Uiso 1 1 calc R . .
C44 C 0.3917(7) 0.8546(6) 0.7256(5) 0.0372(14) Uani 1 1 d . . .
H44 H 0.2954 0.8398 0.7302 0.045 Uiso 1 1 calc R B .
C45 C 0.4921(9) 1.0036(7) 0.7901(8) 0.077(3) Uani 1 1 d . B .
H45A H 0.5201 1.0165 0.8652 0.116 Uiso 1 1 calc R . .
H45B H 0.4410 1.0650 0.7706 0.116 Uiso 1 1 calc R . .
H45C H 0.5800 1.0254 0.7762 0.116 Uiso 1 1 calc R . .
C46 C 0.3659(10) 0.8306(8) 0.6112(6) 0.067(2) Uani 1 1 d . B .
H46A H 0.4591 0.8449 0.6048 0.100 Uiso 1 1 calc R . .
H46B H 0.3245 0.8956 0.5862 0.100 Uiso 1 1 calc R . .
H46C H 0.2976 0.7357 0.5686 0.100 Uiso 1 1 calc R . .
C47 C -0.0900(5) 0.5347(5) 0.6366(4) 0.0224(11) Uani 1 1 d . . .
C48 C -0.1593(6) 0.3893(6) 0.5980(4) 0.0276(13) Uani 1 1 d . B .
C49 C -0.2429(6) 0.3247(6) 0.4907(5) 0.0340(14) Uani 1 1 d . . .
H49 H -0.2902 0.2270 0.4638 0.041 Uiso 1 1 calc R B .
C50 C -0.2593(6) 0.3981(6) 0.4220(4) 0.0378(15) Uani 1 1 d . B .
H50 H -0.3151 0.3511 0.3485 0.045 Uiso 1 1 calc R . .
C51 C -0.1940(6) 0.5407(6) 0.4606(4) 0.0345(14) Uani 1 1 d . . .
H51 H -0.2075 0.5910 0.4129 0.041 Uiso 1 1 calc R B .
C52 C -0.1093(6) 0.6121(6) 0.5673(4) 0.0251(12) Uani 1 1 d . B .
C53 C -0.1497(7) 0.3096(6) 0.6750(5) 0.0363(14) Uani 1 1 d . . .
H53 H -0.0477 0.3531 0.7315 0.044 Uiso 1 1 calc R B .
C54 C -0.1782(10) 0.1577(7) 0.6255(7) 0.069(2) Uani 1 1 d . B .
H54A H -0.2818 0.1088 0.5773 0.104 Uiso 1 1 calc R . .
H54B H -0.1536 0.1166 0.6810 0.104 Uiso 1 1 calc R . .
H54C H -0.1177 0.1501 0.5864 0.104 Uiso 1 1 calc R . .
C55 C -0.2529(8) 0.3241(7) 0.7272(6) 0.0491(17) Uani 1 1 d . B .
H55A H -0.2308 0.4223 0.7605 0.074 Uiso 1 1 calc R . .
H55B H -0.2401 0.2789 0.7809 0.074 Uiso 1 1 calc R . .
H55C H -0.3542 0.2805 0.6740 0.074 Uiso 1 1 calc R . .
C56 C -0.0403(7) 0.7684(6) 0.6121(5) 0.0335(14) Uani 1 1 d . . .
H56 H 0.0602 0.7941 0.6675 0.040 Uiso 1 1 calc R B .
C57 C -0.1306(7) 0.8276(7) 0.6671(5) 0.0435(16) Uani 1 1 d . B .
H57A H -0.2315 0.7993 0.6153 0.065 Uiso 1 1 calc R . .
H57B H -0.0854 0.9287 0.6953 0.065 Uiso 1 1 calc R . .
H57C H -0.1309 0.7914 0.7246 0.065 Uiso 1 1 calc R . .
C58 C -0.0251(9) 0.8401(8) 0.5313(6) 0.059(2) Uani 1 1 d . B .
H58A H 0.0253 0.8004 0.4935 0.088 Uiso 1 1 calc R . .
H58B H 0.0317 0.9392 0.5680 0.088 Uiso 1 1 calc R . .
H58C H -0.1225 0.8265 0.4810 0.088 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C6 129.4(5) . . ?
C1 N1 In1 126.3(4) . . ?
C6 N1 In1 104.3(3) . . ?
C1 N2 C18 119.9(5) . . ?
C30 N3 C35 130.1(5) . . ?
C30 N4 C47 119.4(5) . . ?
N2 C1 N1 122.2(5) . . ?
N2 C1 C2 113.4(6) . . ?
N1 C1 C2 124.4(6) . . ?
C5A C2 C4 133.7(8) . . ?
C5A C2 C3A 115.0(7) . . ?
C4 C2 C3A 45.6(6) . . ?
C5A C2 C5 47.4(8) . . ?
C4 C2 C5 108.6(9) . . ?
C3A C2 C5 132.2(8) . . ?
C5A C2 C1 110.5(7) . . ?
C4 C2 C1 115.6(7) . . ?
C3A C2 C1 116.9(6) . . ?
C5 C2 C1 110.7(7) . . ?
C5A C2 C3 57.3(7) . . ?
C4 C2 C3 112.0(8) . . ?
C3A C2 C3 68.5(6) . . ?
C5 C2 C3 103.3(8) . . ?
C1 C2 C3 105.9(6) . . ?
C5A C2 C4A 111.0(8) . . ?
C4 C2 C4A 55.1(7) . . ?
C3A C2 C4A 100.2(6) . . ?
C5 C2 C4A 64.6(8) . . ?
C1 C2 C4A 101.9(6) . . ?
C3 C2 C4A 152.1(7) . . ?
N1 C6 C7 120.1(5) . . ?
N1 C6 C11 119.6(5) . . ?
C7 C6 C11 119.8(5) . . ?
C8 C7 C6 118.6(5) . . ?
C8 C7 C12 118.6(5) . . ?
C6 C7 C12 122.8(5) . . ?
C9 C8 C7 121.3(6) . . ?
C10 C9 C8 119.8(6) . . ?
C9 C10 C11 121.5(5) . . ?
C10 C11 C6 118.9(5) . . ?
C10 C11 C15 119.6(5) . . ?
C6 C11 C15 121.5(5) . . ?
C7 C12 C13 110.4(6) . . ?
C7 C12 C14 113.3(6) . . ?
C13 C12 C14 110.0(7) . . ?
C16 C15 C17 109.5(5) . . ?
C16 C15 C11 109.5(5) . . ?
C17 C15 C11 113.5(5) . . ?
N2 C18 C19 119.1(4) . . ?
N2 C18 C23 119.9(4) . . ?
C19 C18 C23 120.8(5) . . ?
C20 C19 C18 118.0(5) . . ?
C20 C19 C24 122.2(5) . . ?
C18 C19 C24 119.7(4) . . ?
C21 C20 C19 121.9(5) . . ?
C20 C21 C22 119.8(5) . . ?
C21 C22 C23 121.2(5) . . ?
C22 C23 C18 118.3(5) . . ?
C22 C23 C27 122.0(5) . . ?
C18 C23 C27 119.5(4) . . ?
C19 C24 C26 110.0(5) . . ?
C19 C24 C25 113.0(5) . . ?
C26 C24 C25 112.3(5) . . ?
C28 C27 C23 114.2(5) . . ?
C28 C27 C29 111.3(6) . . ?
C23 C27 C29 109.8(4) . . ?
N4 C30 N3 121.8(5) . . ?
N4 C30 C31 114.2(6) . . ?
N3 C30 C31 124.0(6) . . ?
C33 C31 C32 113.1(7) . . ?
C33 C31 C30 115.7(5) . . ?
C32 C31 C30 110.8(6) . . ?
C33 C31 C34 106.5(7) . . ?
C32 C31 C34 100.6(7) . . ?
C30 C31 C34 108.8(5) . . ?
C40 C35 C36 121.8(5) . . ?
C40 C35 N3 119.8(5) . . ?
C36 C35 N3 118.2(5) . . ?
C37 C36 C35 116.9(6) . . ?
C37 C36 C41 119.9(5) . . ?
C35 C36 C41 123.0(5) . . ?
C38 C37 C36 121.5(6) . . ?
C39 C38 C37 120.1(6) . . ?
C40 C39 C38 120.9(6) . . ?
C39 C40 C35 118.8(5) . . ?
C39 C40 C44 119.4(5) . . ?
C35 C40 C44 121.7(5) . . ?
C36 C41 C42 113.9(5) . . ?
C36 C41 C43 110.9(5) . . ?
C42 C41 C43 108.7(5) . . ?
C46 C44 C45 109.1(6) . . ?
C46 C44 C40 109.4(5) . . ?
C45 C44 C40 114.1(5) . . ?
C48 C47 N4 118.6(4) . . ?
C48 C47 C52 120.6(4) . . ?
N4 C47 C52 120.5(5) . . ?
C49 C48 C47 118.2(5) . . ?
C49 C48 C53 121.9(5) . . ?
C47 C48 C53 119.7(5) . . ?
C50 C49 C48 121.9(5) . . ?
C49 C50 C51 119.6(5) . . ?
C50 C51 C52 121.5(5) . . ?
C51 C52 C47 118.1(5) . . ?
C51 C52 C56 122.6(5) . . ?
C47 C52 C56 119.2(5) . . ?
C48 C53 C55 110.0(5) . . ?
C48 C53 C54 113.7(5) . . ?
C55 C53 C54 110.7(6) . . ?
C52 C56 C58 114.8(5) . . ?
C52 C56 C57 110.2(5) . . ?
C58 C56 C57 108.6(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 N1 2.329(5) . ?
N1 C1 1.379(8) . ?
N1 C6 1.404(7) . ?
N2 C1 1.286(7) . ?
N2 C18 1.406(6) . ?
N3 C30 1.387(8) . ?
N3 C35 1.447(8) . ?
N4 C30 1.269(7) . ?
N4 C47 1.413(6) . ?
C1 C2 1.558(9) . ?
C2 C5A 1.397(11) . ?
C2 C4 1.430(11) . ?
C2 C3A 1.536(9) . ?
C2 C5 1.537(11) . ?
C2 C3 1.617(11) . ?
C2 C4A 1.655(11) . ?
C6 C7 1.408(8) . ?
C6 C11 1.414(7) . ?
C7 C8 1.391(8) . ?
C7 C12 1.507(8) . ?
C8 C9 1.375(8) . ?
C9 C10 1.372(8) . ?
C10 C11 1.380(8) . ?
C11 C15 1.537(8) . ?
C12 C13 1.510(10) . ?
C12 C14 1.529(9) . ?
C15 C16 1.516(9) . ?
C15 C17 1.531(8) . ?
C18 C19 1.414(7) . ?
C18 C23 1.416(7) . ?
C19 C20 1.389(7) . ?
C19 C24 1.510(7) . ?
C20 C21 1.377(8) . ?
C21 C22 1.388(8) . ?
C22 C23 1.391(7) . ?
C23 C27 1.526(7) . ?
C24 C26 1.521(8) . ?
C24 C25 1.523(8) . ?
C27 C28 1.513(8) . ?
C27 C29 1.541(9) . ?
C30 C31 1.538(8) . ?
C31 C33 1.457(8) . ?
C31 C32 1.527(9) . ?
C31 C34 1.556(9) . ?
C35 C40 1.403(8) . ?
C35 C36 1.413(8) . ?
C36 C37 1.394(8) . ?
C36 C41 1.490(8) . ?
C37 C38 1.391(9) . ?
C38 C39 1.381(8) . ?
C39 C40 1.378(8) . ?
C40 C44 1.529(8) . ?
C41 C42 1.528(8) . ?
C41 C43 1.535(8) . ?
C44 C46 1.516(9) . ?
C44 C45 1.518(9) . ?
C47 C48 1.412(7) . ?
C47 C52 1.417(7) . ?
C48 C49 1.386(7) . ?
C48 C53 1.520(8) . ?
C49 C50 1.375(8) . ?
C50 C51 1.384(8) . ?
C51 C52 1.389(7) . ?
C52 C56 1.515(7) . ?
C53 C55 1.523(9) . ?
C53 C54 1.525(8) . ?
C56 C58 1.540(9) . ?
C56 C57 1.585(8) . ?
